5-bromo-2-(methylsulfanyl)pyridin-3-amine

• ChemBase ID: 807275
• Molecular Formular: C6H7BrN2S
• Molecular Mass: 219.10218
• Monoisotopic Mass: 217.95133123
• SMILES: Nc1c(ncc(c1)Br)SC
• Canonical SMILES: CSc1ncc(cc1N)Br
• InChI: InChI=1S/C6H7BrN2S/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,8H2,1H3
• InChIKey: FTCRQFOWUPVTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)pyridin-3-amine
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)pyridin-3-amine
• Synonyms: 5-BROMO-2-METHYLSULFANYL-PYRIDIN-3-YLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9178576
• LogD (pH = 7.4): 1.918072
• Log P: 1.9180747
• Molar Refractivity: 49.2967 cm^3
• Polarizability: 18.317629 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%